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Crystal structure validation of verinurad via proton-detected ultra-fast MAS NMR and machine learning

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<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:creator>Torodii, Daria</dc:creator>
  <dc:creator>Holmes, Jacob</dc:creator>
  <dc:creator>Moutzouri, Pinelopi</dc:creator>
  <dc:creator>Nilsson Lill, Sten</dc:creator>
  <dc:creator>Cordova, Manuel</dc:creator>
  <dc:creator>Pinon, Arthur</dc:creator>
  <dc:creator>Grohe, Kristof</dc:creator>
  <dc:creator>Wegner, Sebastian</dc:creator>
  <dc:creator>Putra, Okky Dwichandra</dc:creator>
  <dc:creator>Norberg, Stefan</dc:creator>
  <dc:creator>Welinder, Anette</dc:creator>
  <dc:creator>Schantz, Staffan</dc:creator>
  <dc:creator>Emsley, Lyndon</dc:creator>
  <dc:date>2024-09-17</dc:date>
  <dc:description>The recent development of ultra-fast MAS (&gt;100 kHz) provides new opportunities for structural characterization in solids. Here we use NMR crystallography to validate the structure of verinurad, a microcrystalline active pharmaceutical ingredient. To do this, we take advantage of 1H resolution improvement at ultra-fast MAS and use solely 1H-detected experiments and machine learning methods to assign all the experimental proton and carbon chemical shifts. This framework provides a new tool for elucidating chemical information from crystalline samples with limited sample volume and yields remarkably faster acquisition times compared to 13C-detected experiments, without the need to employ dynamic nuclear polarization.</dc:description>
  <dc:identifier>https://materialscloud-archive-failover.cineca.it/record/2024.136</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:qk-x9</dc:identifier>
  <dc:identifier>mcid:2024.136</dc:identifier>
  <dc:identifier>oai:materialscloud.org:2173</dc:identifier>
  <dc:language>en</dc:language>
  <dc:publisher>Materials Cloud</dc:publisher>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>Solid-State NMR</dc:subject>
  <dc:subject>NMR crystallography</dc:subject>
  <dc:subject>Verinurad</dc:subject>
  <dc:title>Crystal structure validation of verinurad via proton-detected ultra-fast MAS NMR and machine learning</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>